(3S,4S,5S,6R)-2-[3-[4-(3-aminopropylamino)butylamino]propyl-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H46N4O10 — CID 140502508

About (3S,4S,5S,6R)-2-[3-[4-(3-aminopropylamino)butylamino]propyl-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol

(3S,4S,5S,6R)-2-[3-[4-(3-aminopropylamino)butylamino]propyl-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 140502508) has the molecular formula C22H46N4O10 and a molecular weight of 526.63 g/mol. Its IUPAC name is (3S,4S,5S,6R)-2-[3-[4-(3-aminopropylamino)butylamino]propyl-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3S,4S,5S,6R)-2-[3-[4-(3-aminopropylamino)butylamino]propyl-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 140502508
• Molecular Formula: C22H46N4O10
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.32
• IUPAC Name: (3S,4S,5S,6R)-2-[3-[4-(3-aminopropylamino)butylamino]propyl-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: NCCCNCCCCNCCCN(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C22H46N4O10/c23-5-3-8-24-6-1-2-7-25-9-4-10-26(21-19(33)17(31)15(29)13(11-27)35-21)22-20(34)18(32)16(30)14(12-28)36-22/h13-22,24-25,27-34H,1-12,23H2/t13-,14-,15-,16-,17+,18+,19+,20+,21?,22?/m1/s1
• InChIKey: FFEHHRXPGLYEGH-JDGZOSOMSA-N
• XLogP: -5.41
• TPSA: 233.62 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	-5.41
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R)-2-[3-[4-(3-aminopropylamino)butylamino]propyl-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (3S,4S,5S,6R)-2-[3-[4-(3-aminopropylamino)butylamino]propyl-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 140502508) is (3S,4S,5S,6R)-2-[3-[4-(3-aminopropylamino)butylamino]propyl-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (3S,4S,5S,6R)-2-[3-[4-(3-aminopropylamino)butylamino]propyl-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (3S,4S,5S,6R)-2-[3-[4-(3-aminopropylamino)butylamino]propyl-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol is NCCCNCCCCNCCCN(C1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (3S,4S,5S,6R)-2-[3-[4-(3-aminopropylamino)butylamino]propyl-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is FFEHHRXPGLYEGH-JDGZOSOMSA-N. The full InChI is InChI=1S/C22H46N4O10/c23-5-3-8-24-6-1-2-7-25-9-4-10-26(21-19(33)17(31)15(29)13(11-27)35-21)22-20(34)18(32)16(30)14(12-28)36-22/h13-22,24-25,27-34H,1-12,23H2/t13-,14-,15-,16-,17+,18+,19+,20+,21?,22?/m1/s1.

What are the key properties of (3S,4S,5S,6R)-2-[3-[4-(3-aminopropylamino)butylamino]propyl-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol?

(3S,4S,5S,6R)-2-[3-[4-(3-aminopropylamino)butylamino]propyl-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 526.63 g/mol, XLogP of -5.41, 16 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5S,6R)-2-[3-[4-(3-aminopropylamino)butylamino]propyl-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 140502508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).